GENERAL INFO
| Title: | Cypermethrin_zeta_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458230 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720635 |
| Cl2 | C14 | 1.718882 |
| O3 | C13 | 1.347022 |
| O3 | C15 | 1.424420 |
| O4 | C13 | 1.206627 |
| O5 | C20 | 1.368553 |
| O5 | C23 | 1.375844 |
| N6 | C17 | 1.150428 |
| C7 | C10 | 1.509035 |
| C7 | C8 | 1.484868 |
| C7 | C11 | 1.509431 |
| C7 | C9 | 1.522115 |
| C8 | C12 | 1.477313 |
| C8 | H29 | 1.087284 |
| C8 | C9 | 1.521155 |
| C9 | H30 | 1.083404 |
| C9 | C13 | 1.465887 |
| C10 | H33 | 1.087335 |
| C10 | H32 | 1.091711 |
| C10 | H31 | 1.090984 |
| C11 | H34 | 1.091188 |
| C11 | H36 | 1.090010 |
| C11 | H35 | 1.090323 |
| C12 | H37 | 1.083631 |
| C12 | C14 | 1.325927 |
| C15 | C16 | 1.510764 |
| C15 | H38 | 1.092657 |
| C15 | C17 | 1.467021 |
| C16 | C19 | 1.390774 |
| C16 | C18 | 1.387026 |
| C18 | H39 | 1.082415 |
| C18 | C20 | 1.388709 |
| C19 | H40 | 1.082528 |
| C19 | C21 | 1.385175 |
| C20 | C22 | 1.386956 |
| C21 | C22 | 1.386721 |
| C21 | H41 | 1.081438 |
| C22 | H42 | 1.082271 |
| C23 | C25 | 1.386231 |
| C23 | C24 | 1.390058 |
| C24 | C26 | 1.386995 |
| C24 | H43 | 1.083255 |
| C25 | H44 | 1.082534 |
| C25 | C27 | 1.388206 |
| C26 | C28 | 1.389127 |
| C26 | H45 | 1.082123 |
| C27 | C28 | 1.387505 |
| C27 | H46 | 1.082037 |
| C28 | H47 | 1.081640 |
Solvation input
| CPCM Dielectric | -0.03835436Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66845565 | Eh |
| Nuclear Repulsion | 2960.08021026 | Eh |
| Electronic Energy | -5010.74866591 | Eh |
| One Electron Energy | -8696.77397227 | Eh |
| Two Electron Energy | 3686.02530636 | Eh |
| Potential Energy | -4095.14088433 | Eh |
| Kinetic Energy | 2044.47242868 | Eh |
| Virial Ratio | 2.00303062 | |
| Dispersion correction | -0.029051472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.41322 | 4.94827 | -0.46495 |
| y | 7.95617 | -6.01030 | 1.94586 |
| z | -20.95002 | 22.71680 | 1.76678 |
| μ [Debye] | 6.78430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66845565 | Eh |
| Final Single Point Energy | -2050.69750712 | |
| CPCM Dielectric | -0.03835436 | Eh |
| Nuclear Repulsion | 2960.08021026 | Eh |
| Dispersion correction | -0.029051472 | Eh |
Report data
This HTML file
